1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

2.1.2 InChI

InChI=1S/C20H18F2N4O5/c1-29-19-23-11-14(12-24-19)18(28)26-8-6-25(7-9-26)17(27)5-3-13-2-4-15-16(10-13)31-20(21,22)30-15/h2-5,10-12H,6-9H2,1H3/b5-3+

2.1.3 InChI Key

VLODLHKKDGGSJO-HWKANZROSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2924063-98-7

2. Chembl5394700

3. (e)-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-1-(4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl)prop-2-en-1-one

4. Orb2566165

5. Schembl26091121

6. Gtpl13050

7. Ipg11406

8. Bdbm50631351

9. Ex-a13582

10. Compound 32 [pmid: 38047891]

11. Hy-162011

12. Cs-0910314

13. (2e)-3-(2,2-difluoro-2h-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

2.3 Create Date

2024-01-11

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈F₂N₄O₅
Molecular Weight	432.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	94.1
Heavy Atom Count	31
Formal Charge	0
Complexity	693
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

GPR183 Antagonist-2